Chemoinformaics analysis of Nonacosane-5,10-diol
Molecular Weight | 440.797 | nRot | 26 |
Heavy Atom Molecular Weight | 380.317 | nRig | 6 |
Exact Molecular Weight | 440.459 | nRing | 0 |
Solubility: LogS | 0.987 | nHRing | 0 |
Solubility: LogP | 0.8 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 90.0416 |
nHD | 2 | BPOL | 60.1924 |
QED | 0.537 |
Synth | 2.17 |
Natural Product Likeliness | -1.549 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.177 |
MDCK | 0.0000348 |
BBB | 0.67 |
PPB | 0.182324 |
VDSS | 1.541 |
FU | 0.758935 |
CYP1A2-inh | 0.31 |
CYP1A2-sub | 0.735 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.679 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.314 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.325 |
CL | 9.375 |
T12 | 0.693 |
hERG | 0.021 |
Ames | 0.011 |
ROA | 0.509 |
SkinSen | 0.941 |
Carcinogencity | 0.158 |
EI | 0.992 |
Respiratory | 0.689 |
NR-Aromatase | 0.147 |
Antiviral | No |
Prediction | 0.575268 |